Compound Detail
CHEMBL402615
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL402615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEBSSHOGFAFMQB-UHFFFAOYSA-N |
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
200.2
MW (Da)
2.65
ALogP
2
HBA
0
HBD
17.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.27
IC50 3 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase CHEMBL3383 | IC50 | 8.35 | 8.025 | 4.5 | 2 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 8.27 | 7.185 | 5.4 | 2 |
| Unchecked CHEMBL612545 | Ki | 8.11 | 7.01 | 7.8 | 4 |
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.82 | 1513.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase | IC50 | = | 4.5 | nM | 8.35 | Inhibition of pig liver carboxylesterase after 15 mins | 18023188 |
| Liver carboxylesterase 1 | Ki | = | 5.37 | nM | 8.27 | Inhibition of human carboxylesterase 1 after 24 hrs | 19062296 |
| Unchecked | Ki | = | 7.762 | nM | 8.11 | Inhibition of rabbit carboxylesterase after 24 hrs | 19062296 |
| Unchecked | Ki | = | 16.6 | nM | 7.78 | Inhibition of human intestinal carboxylesterase after 24 hrs | 19062296 |
| Liver carboxylesterase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of pig liver carboxylesterase after 5 mins | 18023188 |
| Unchecked | Ki | = | 416.87 | nM | 6.38 | Inhibition of rabbit carboxylesterase after 5 mins | 19062296 |
| Liver carboxylesterase 1 | Ki | = | 794.33 | nM | 6.1 | Inhibition of human carboxylesterase 1 after 5 mins | 19062296 |
| Unchecked | IC50 | = | 1513.56 | nM | 5.82 | Inhibition of juvenile hormone esterase | 14604674 |
| Unchecked | Ki | = | 1698.24 | nM | 5.77 | Inhibition of human intestinal carboxylesterase after 5 mins | 19062296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19062296 | 10.1016/j.bmc.2008.11.008 | Unchecked | 4 |
| 27320659 | 10.1016/j.bmc.2016.05.009 | 85/88 kDa calcium-independent phospholipase A2 | 3 |
| 18023188 | 10.1016/j.bmc.2007.10.081 | Liver carboxylesterase | 2 |
| 18023188 | 10.1016/j.bmc.2007.10.081 | Fatty-acid amide hydrolase 1 | 2 |
| 19062296 | 10.1016/j.bmc.2008.11.008 | Liver carboxylesterase 1 | 2 |
| 14604674 | 10.1016/j.bmc.2003.08.023 | Unchecked | 1 |
| 27320659 | 10.1016/j.bmc.2016.05.009 | Unchecked | 1 |
| 27320659 | 10.1016/j.bmc.2016.05.009 | Cytosolic phospholipase A2 | 1 |
Data from ChEMBL 36 via Core Engine